element(s): ['Mo', 'Se'] AFLOW prototype label: A3B4_hR14_148_f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7669917', '1.165296', '0.2159915', '0.22839732', '0.41233916', '0.54412177', '0.38390483', '0.12651742', '0.74132724'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Se', 'Se'] representative atom coordinates = [[0.83344457 0.85083098 0.39495275] [0. 0. 0.2159915 ] [0.966655 0.67592259 0.41724983]] spacegroup = 148 cell = [[9.767, 0, 0], [-4.8835, 8.4584701187626, 0], [0, 0, 11.3814]] ========================================= Step Time Energy fmax BFGS: 0 16:07:04 -566.798319 116.7114 BFGS: 1 16:07:04 -651.599932 63.1535 BFGS: 2 16:07:05 -682.710845 53.8102 BFGS: 3 16:07:06 -707.764287 44.5829 BFGS: 4 16:07:06 -729.738003 34.7355 BFGS: 5 16:07:07 -746.209640 27.6087 BFGS: 6 16:07:08 -755.945785 23.3218 BFGS: 7 16:07:08 -762.507368 20.3187 BFGS: 8 16:07:08 -767.524695 18.0582 BFGS: 9 16:07:09 -771.502673 16.3110 BFGS: 10 16:07:09 -774.844291 14.9140 BFGS: 11 16:07:10 -777.766385 13.7663 BFGS: 12 16:07:10 -780.400604 12.8106 BFGS: 13 16:07:11 -782.833531 12.0002 BFGS: 14 16:07:12 -785.117762 11.3135 BFGS: 15 16:07:13 -787.299080 10.7235 BFGS: 16 16:07:14 -789.409841 10.2159 BFGS: 17 16:07:15 -791.473691 9.7738 BFGS: 18 16:07:15 -793.519382 9.3750 BFGS: 19 16:07:16 -795.556584 9.0381 BFGS: 20 16:07:17 -797.595563 8.7542 BFGS: 21 16:07:18 -799.645867 8.5140 BFGS: 22 16:07:19 -801.717010 8.3156 BFGS: 23 16:07:20 -803.821851 8.1499 BFGS: 24 16:07:22 -805.967562 8.3302 BFGS: 25 16:07:24 -808.163942 8.5975 BFGS: 26 16:07:27 -810.420307 8.8758 BFGS: 27 16:07:28 -812.741622 9.1641 BFGS: 28 16:07:30 -815.132471 9.4686 BFGS: 29 16:07:31 -817.596028 9.7784 BFGS: 30 16:07:32 -820.140147 10.0966 BFGS: 31 16:07:33 -822.760596 10.4273 BFGS: 32 16:07:34 -825.457741 10.7697 BFGS: 33 16:07:35 -828.223780 11.1044 BFGS: 34 16:07:36 -831.060425 11.4421 BFGS: 35 16:07:36 -833.960219 11.7890 BFGS: 36 16:07:38 -836.913732 12.1338 BFGS: 37 16:07:38 -839.907642 12.4609 BFGS: 38 16:07:39 -842.934263 12.7795 BFGS: 39 16:07:39 -845.979550 13.0864 BFGS: 40 16:07:40 -849.027224 13.3778 BFGS: 41 16:07:40 -852.060494 13.6504 BFGS: 42 16:07:41 -855.061569 13.9008 BFGS: 43 16:07:43 -858.012438 14.1279 BFGS: 44 16:07:43 -860.896423 14.3235 BFGS: 45 16:07:44 -863.675254 14.4821 BFGS: 46 16:07:45 -866.376080 14.6137 BFGS: 47 16:07:45 -868.994776 14.7295 BFGS: 48 16:07:46 -871.526675 14.8133 BFGS: 49 16:07:46 -873.974223 14.8744 BFGS: 50 16:07:47 -876.337771 14.9140 BFGS: 51 16:07:47 -878.618178 14.9333 BFGS: 52 16:07:48 -880.817276 14.9378 BFGS: 53 16:07:49 -882.936922 14.9216 BFGS: 54 16:07:50 -884.979819 14.8905 BFGS: 55 16:07:51 -886.949698 14.8435 BFGS: 56 16:07:51 -888.846943 14.7826 BFGS: 57 16:07:52 -890.674720 14.7092 BFGS: 58 16:07:52 -892.435651 14.6248 BFGS: 59 16:07:53 -894.132690 14.5356 BFGS: 60 16:07:54 -895.767539 14.4327 BFGS: 61 16:07:54 -897.343375 14.3220 BFGS: 62 16:07:55 -898.862559 14.2048 BFGS: 63 16:07:55 -900.329250 14.0814 BFGS: 64 16:07:56 -901.743350 13.9525 BFGS: 65 16:07:56 -903.108432 13.8216 BFGS: 66 16:07:57 -904.427164 13.6838 BFGS: 67 16:07:57 -905.703050 13.5660 BFGS: 68 16:07:58 -906.933121 13.4239 BFGS: 69 16:07:58 -908.123458 13.2806 BFGS: 70 16:07:58 -909.275645 13.1363 BFGS: 71 16:07:59 -910.393244 13.0095 BFGS: 72 16:07:59 -911.477124 12.8614 BFGS: 73 16:08:00 -912.531481 12.7302 BFGS: 74 16:08:00 -913.555590 12.5866 BFGS: 75 16:08:00 -914.553682 12.4444 BFGS: 76 16:08:01 -915.526840 12.3107 BFGS: 77 16:08:01 -916.477910 12.1767 BFGS: 78 16:08:02 -917.408880 12.0376 BFGS: 79 16:08:02 -918.321089 11.8998 BFGS: 80 16:08:03 -919.215660 11.7630 BFGS: 81 16:08:03 -920.094809 11.6279 BFGS: 82 16:08:03 -920.959047 11.4934 BFGS: 83 16:08:03 -921.810703 11.3697 BFGS: 84 16:08:04 -922.648772 11.2363 BFGS: 85 16:08:04 -923.475667 11.1055 BFGS: 86 16:08:04 -924.290510 10.9809 BFGS: 87 16:08:05 -925.093866 10.8514 BFGS: 88 16:08:05 -925.884565 10.7224 BFGS: 89 16:08:06 -926.663214 10.5961 BFGS: 90 16:08:06 -927.427020 10.4694 BFGS: 91 16:08:06 -928.176968 10.3517 BFGS: 92 16:08:07 -928.909535 10.2292 BFGS: 93 16:08:07 -929.625627 10.1203 BFGS: 94 16:08:08 -930.321820 10.0087 BFGS: 95 16:08:08 -930.998869 9.9006 BFGS: 96 16:08:09 -931.653100 9.7933 BFGS: 97 16:08:09 -932.286855 9.6953 BFGS: 98 16:08:10 -932.898046 9.6004 BFGS: 99 16:08:11 -933.489173 9.5147 BFGS: 100 16:08:11 -934.059976 9.4339 BFGS: 101 16:08:12 -934.613171 9.3619 BFGS: 102 16:08:13 -935.149709 9.2955 BFGS: 103 16:08:13 -935.672281 9.2371 BFGS: 104 16:08:13 -936.182502 9.1924 BFGS: 105 16:08:14 -936.683402 9.1719 BFGS: 106 16:08:14 -937.176348 9.1386 BFGS: 107 16:08:14 -937.663479 9.1040 BFGS: 108 16:08:15 -938.145374 9.0734 BFGS: 109 16:08:16 -938.623845 9.0601 BFGS: 110 16:08:16 -939.100193 9.0384 BFGS: 111 16:08:17 -939.574645 9.0189 BFGS: 112 16:08:17 -940.047745 9.0012 BFGS: 113 16:08:18 -940.520226 8.9867 BFGS: 114 16:08:18 -940.992493 8.9735 BFGS: 115 16:08:18 -941.464590 8.9606 BFGS: 116 16:08:18 -941.936694 8.9478 BFGS: 117 16:08:18 -942.408940 8.9367 BFGS: 118 16:08:18 -942.881569 8.9283 BFGS: 119 16:08:19 -943.354641 8.9222 BFGS: 120 16:08:19 -943.828363 8.9183 BFGS: 121 16:08:19 -944.302965 8.9169 BFGS: 122 16:08:20 -944.778685 8.9177 BFGS: 123 16:08:20 -945.255898 8.9227 BFGS: 124 16:08:20 -945.735085 8.9365 BFGS: 125 16:08:20 -946.216831 8.9542 BFGS: 126 16:08:21 -946.701088 8.9637 BFGS: 127 16:08:21 -947.189172 8.9894 BFGS: 128 16:08:21 -947.680512 9.0061 BFGS: 129 16:08:21 -948.176253 9.0281 BFGS: 130 16:08:22 -948.675656 9.0493 BFGS: 131 16:08:23 -949.181588 9.0981 BFGS: 132 16:08:24 -949.692328 9.1261 BFGS: 133 16:08:25 -950.211441 9.1784 BFGS: 134 16:08:25 -950.722058 9.1771 BFGS: 135 16:08:26 -951.246514 9.2193 BFGS: 136 16:08:26 -951.785805 9.2633 BFGS: 137 16:08:27 -952.333900 9.3157 BFGS: 138 16:08:28 -952.890427 9.3703 BFGS: 139 16:08:28 -953.457268 9.4349 BFGS: 140 16:08:29 -954.034811 9.5089 BFGS: 141 16:08:29 -954.624018 9.5807 BFGS: 142 16:08:29 -955.224922 9.6567 BFGS: 143 16:08:30 -955.838983 9.7395 BFGS: 144 16:08:30 -956.466689 9.8280 BFGS: 145 16:08:31 -957.109294 9.9317 BFGS: 146 16:08:31 -957.767440 10.0325 BFGS: 147 16:08:31 -958.442259 10.1404 BFGS: 148 16:08:32 -959.134526 10.2551 BFGS: 149 16:08:32 -959.845744 10.3889 BFGS: 150 16:08:32 -960.577082 10.5188 BFGS: 151 16:08:32 -961.329107 10.6562 BFGS: 152 16:08:32 -962.102776 10.8009 BFGS: 153 16:08:33 -962.899732 10.9663 BFGS: 154 16:08:33 -963.721349 11.1282 BFGS: 155 16:08:33 -964.568388 11.2983 BFGS: 156 16:08:33 -965.441284 11.4756 BFGS: 157 16:08:34 -966.342227 11.6677 BFGS: 158 16:08:34 -967.271706 11.8627 BFGS: 159 16:08:34 -968.231498 12.0671 BFGS: 160 16:08:35 -969.221660 12.2791 BFGS: 161 16:08:35 -970.244399 12.5009 BFGS: 162 16:08:35 -971.299814 12.7306 BFGS: 163 16:08:35 -972.389916 12.9700 BFGS: 164 16:08:36 -973.514800 13.2173 BFGS: 165 16:08:36 -974.676282 13.4739 BFGS: 166 16:08:36 -975.874392 13.7382 BFGS: 167 16:08:36 -977.110713 14.0113 BFGS: 168 16:08:36 -978.385134 14.2916 BFGS: 169 16:08:36 -979.699560 14.5905 BFGS: 170 16:08:37 -981.053760 14.8860 BFGS: 171 16:08:37 -982.447585 15.1878 BFGS: 172 16:08:37 -983.880938 15.4974 BFGS: 173 16:08:37 -985.354459 15.8151 BFGS: 174 16:08:38 -986.866782 16.1307 BFGS: 175 16:08:38 -988.416674 16.4481 BFGS: 176 16:08:38 -990.003493 16.7820 BFGS: 177 16:08:38 -991.624030 17.0971 BFGS: 178 16:08:38 -993.277901 17.4184 BFGS: 179 16:08:38 -994.960242 17.7331 BFGS: 180 16:08:39 -996.669574 18.0419 BFGS: 181 16:08:39 -998.400781 18.3274 BFGS: 182 16:08:39 -1000.151901 18.6045 BFGS: 183 16:08:39 -1001.914215 18.8638 BFGS: 184 16:08:39 -1003.683256 19.1034 BFGS: 185 16:08:39 -1005.451210 19.3182 BFGS: 186 16:08:40 -1007.212963 19.5067 BFGS: 187 16:08:40 -1008.960263 19.6641 BFGS: 188 16:08:40 -1010.688199 19.7998 BFGS: 189 16:08:40 -1012.387660 19.8882 BFGS: 190 16:08:40 -1014.065744 19.9481 BFGS: 191 16:08:40 -1015.717986 19.9877 BFGS: 192 16:08:40 -1017.343643 19.9877 BFGS: 193 16:08:41 -1018.942925 19.9605 BFGS: 194 16:08:41 -1020.516214 19.9082 BFGS: 195 16:08:42 -1022.061416 19.8306 BFGS: 196 16:08:42 -1023.580307 19.7306 BFGS: 197 16:08:42 -1025.071324 19.6085 BFGS: 198 16:08:42 -1026.536464 19.4670 BFGS: 199 16:08:43 -1027.974333 19.3061 BFGS: 200 16:08:43 -1029.387160 19.1287 BFGS: 201 16:08:43 -1030.773202 18.9343 BFGS: 202 16:08:43 -1032.135250 18.7368 BFGS: 203 16:08:43 -1033.470611 18.5129 BFGS: 204 16:08:44 -1034.782982 18.2771 BFGS: 205 16:08:44 -1036.069496 18.0375 BFGS: 206 16:08:44 -1037.333926 17.7785 BFGS: 207 16:08:44 -1038.573146 17.5079 BFGS: 208 16:08:45 -1039.790051 17.2281 BFGS: 209 16:08:45 -1040.982673 16.9507 BFGS: 210 16:08:45 -1042.154273 16.6648 BFGS: 211 16:08:46 -1043.301900 16.3588 BFGS: 212 16:08:46 -1044.428921 16.0455 BFGS: 213 16:08:46 -1045.532141 15.7249 BFGS: 214 16:08:46 -1046.615031 15.3981 BFGS: 215 16:08:46 -1047.675214 15.0802 BFGS: 216 16:08:46 -1048.715383 14.7417 BFGS: 217 16:08:46 -1049.733630 14.3981 BFGS: 218 16:08:47 -1050.732096 14.0498 BFGS: 219 16:08:47 -1051.709706 13.7155 BFGS: 220 16:08:47 -1052.667561 13.3618 BFGS: 221 16:08:47 -1053.605713 13.0018 BFGS: 222 16:08:47 -1054.523505 12.6389 BFGS: 223 16:08:47 -1055.422672 12.2730 BFGS: 224 16:08:47 -1056.301990 11.9284 BFGS: 225 16:08:48 -1057.163295 11.5582 BFGS: 226 16:08:48 -1058.006030 11.1870 BFGS: 227 16:08:49 -1058.831278 10.8142 BFGS: 228 16:08:50 -1059.637858 10.4416 BFGS: 229 16:08:50 -1060.428128 10.0674 BFGS: 230 16:08:50 -1061.199472 9.6955 BFGS: 231 16:08:51 -1061.956600 9.3252 BFGS: 232 16:08:52 -1062.693403 8.9575 BFGS: 233 16:08:52 -1063.420319 8.5800 BFGS: 234 16:08:53 -1064.121664 8.2220 BFGS: 235 16:08:54 -1064.821524 7.8380 BFGS: 236 16:08:54 -1065.489436 7.5125 BFGS: 237 16:08:54 -1066.159110 7.1323 BFGS: 238 16:08:54 -1066.801657 6.7855 BFGS: 239 16:08:54 -1067.438849 6.4209 BFGS: 240 16:08:54 -1068.057881 6.0853 BFGS: 241 16:08:54 -1068.667318 5.7414 BFGS: 242 16:08:55 -1069.263215 5.4010 BFGS: 243 16:08:55 -1069.848552 5.4032 BFGS: 244 16:08:55 -1070.422140 5.5713 BFGS: 245 16:08:55 -1070.985591 5.7340 BFGS: 246 16:08:55 -1071.538707 5.8961 BFGS: 247 16:08:55 -1072.082558 6.0538 BFGS: 248 16:08:55 -1072.617343 6.2100 BFGS: 249 16:08:55 -1073.143894 6.3626 BFGS: 250 16:08:55 -1073.662710 6.5153 BFGS: 251 16:08:56 -1074.174484 6.6622 BFGS: 252 16:08:56 -1074.679841 6.8087 BFGS: 253 16:08:56 -1075.179210 6.9521 BFGS: 254 16:08:56 -1075.673266 7.0931 BFGS: 255 16:08:56 -1076.163092 7.2329 BFGS: 256 16:08:56 -1076.648162 7.3700 BFGS: 257 16:08:56 -1077.129579 7.5056 BFGS: 258 16:08:56 -1077.607665 7.6395 BFGS: 259 16:08:56 -1078.083259 7.7696 BFGS: 260 16:08:56 -1078.556667 7.9017 BFGS: 261 16:08:57 -1079.028341 8.0314 BFGS: 262 16:08:57 -1079.499071 8.1634 BFGS: 263 16:08:57 -1079.969150 8.2909 BFGS: 264 16:08:57 -1080.438743 8.4216 BFGS: 265 16:08:57 -1080.908925 8.5478 BFGS: 266 16:08:57 -1081.380055 8.6784 BFGS: 267 16:08:57 -1081.851860 8.8089 BFGS: 268 16:08:57 -1082.325349 8.9382 BFGS: 269 16:08:58 -1082.800348 9.0693 BFGS: 270 16:08:58 -1083.277788 9.2033 BFGS: 271 16:08:58 -1083.757564 9.3406 BFGS: 272 16:08:58 -1084.239873 9.4750 BFGS: 273 16:08:58 -1084.728024 9.6175 BFGS: 274 16:08:58 -1085.223278 9.7415 BFGS: 275 16:08:58 -1085.727684 9.8760 BFGS: 276 16:08:58 -1086.242670 9.9863 BFGS: 277 16:08:58 -1086.769972 10.1117 BFGS: 278 16:08:59 -1087.310406 10.2079 BFGS: 279 16:08:59 -1087.866336 10.3198 BFGS: 280 16:08:59 -1088.437190 10.3974 BFGS: 281 16:08:59 -1089.025394 10.5018 BFGS: 282 16:08:59 -1089.631558 10.5499 BFGS: 283 16:08:59 -1090.258469 10.6610 BFGS: 284 16:08:59 -1090.901587 10.6478 BFGS: 285 16:08:59 -1091.572688 11.0050 BFGS: 286 16:08:59 -1092.245491 11.1958 BFGS: 287 16:08:59 -1092.943756 11.2416 BFGS: 288 16:08:59 -1093.662295 11.2739 BFGS: 289 16:08:59 -1094.399911 11.2949 BFGS: 290 16:08:59 -1095.157223 11.3080 BFGS: 291 16:08:59 -1095.934138 11.3176 BFGS: 292 16:09:00 -1096.728897 11.3179 BFGS: 293 16:09:00 -1097.541924 11.3137 BFGS: 294 16:09:00 -1098.372558 11.3027 BFGS: 295 16:09:00 -1099.220729 11.2870 BFGS: 296 16:09:00 -1100.085881 11.2654 BFGS: 297 16:09:00 -1100.968497 11.2352 BFGS: 298 16:09:00 -1101.867248 11.2038 BFGS: 299 16:09:00 -1102.781971 11.1682 BFGS: 300 16:09:00 -1103.712386 11.1276 BFGS: 301 16:09:01 -1104.657786 11.0804 BFGS: 302 16:09:01 -1105.617549 11.0311 BFGS: 303 16:09:01 -1106.591083 10.9774 BFGS: 304 16:09:01 -1107.577281 10.9179 BFGS: 305 16:09:01 -1108.575853 10.8566 BFGS: 306 16:09:01 -1109.585946 10.7926 BFGS: 307 16:09:01 -1110.606624 10.7246 BFGS: 308 16:09:02 -1111.637353 10.6539 BFGS: 309 16:09:02 -1112.677297 10.5796 BFGS: 310 16:09:02 -1113.726264 10.5029 BFGS: 311 16:09:02 -1114.783574 10.4221 BFGS: 312 16:09:03 -1115.849072 10.3391 BFGS: 313 16:09:03 -1116.920370 10.2525 BFGS: 314 16:09:03 -1117.997289 10.1647 BFGS: 315 16:09:03 -1119.078681 10.0741 BFGS: 316 16:09:03 -1120.163855 9.9816 BFGS: 317 16:09:04 -1121.251937 9.8856 BFGS: 318 16:09:04 -1122.341859 9.7869 BFGS: 319 16:09:04 -1123.433684 9.6906 BFGS: 320 16:09:04 -1124.525835 9.5883 BFGS: 321 16:09:04 -1125.617931 9.4869 BFGS: 322 16:09:05 -1126.708302 9.3827 BFGS: 323 16:09:05 -1127.796477 9.2795 BFGS: 324 16:09:06 -1128.881219 9.1719 BFGS: 325 16:09:06 -1129.961831 9.0665 BFGS: 326 16:09:06 -1131.035298 8.9596 BFGS: 327 16:09:07 -1132.103193 8.8548 BFGS: 328 16:09:07 -1133.164435 8.7444 BFGS: 329 16:09:08 -1134.219597 8.6336 BFGS: 330 16:09:08 -1135.267749 8.5172 BFGS: 331 16:09:08 -1136.309073 8.3990 BFGS: 332 16:09:09 -1137.342594 8.2748 BFGS: 333 16:09:09 -1138.368949 8.1479 BFGS: 334 16:09:10 -1139.386716 8.0135 BFGS: 335 16:09:10 -1140.394781 7.8753 BFGS: 336 16:09:10 -1141.393829 7.7336 BFGS: 337 16:09:10 -1142.382359 7.5842 BFGS: 338 16:09:10 -1143.360065 7.4296 BFGS: 339 16:09:11 -1144.325946 7.2687 BFGS: 340 16:09:11 -1145.279909 7.1002 BFGS: 341 16:09:11 -1146.220656 6.9222 BFGS: 342 16:09:12 -1147.147709 6.7381 BFGS: 343 16:09:12 -1148.059938 6.5443 BFGS: 344 16:09:12 -1148.956601 6.3445 BFGS: 345 16:09:13 -1149.837200 6.1327 BFGS: 346 16:09:13 -1150.701825 5.9183 BFGS: 347 16:09:13 -1151.547540 5.6847 BFGS: 348 16:09:14 -1152.376028 5.4527 BFGS: 349 16:09:14 -1153.182996 5.1941 BFGS: 350 16:09:14 -1153.970852 4.9423 BFGS: 351 16:09:15 -1154.736400 4.6603 BFGS: 352 16:09:15 -1155.481645 4.4107 BFGS: 353 16:09:16 -1156.202795 4.3941 BFGS: 354 16:09:16 -1156.901249 4.4229 BFGS: 355 16:09:17 -1157.573653 4.4535 BFGS: 356 16:09:17 -1158.222265 4.4804 BFGS: 357 16:09:17 -1158.842795 4.5106 BFGS: 358 16:09:17 -1159.438173 4.5368 BFGS: 359 16:09:18 -1160.003879 4.5666 BFGS: 360 16:09:18 -1160.543545 4.5956 BFGS: 361 16:09:18 -1161.052528 4.6248 BFGS: 362 16:09:18 -1161.534642 4.6523 BFGS: 363 16:09:18 -1161.985381 4.6806 BFGS: 364 16:09:19 -1162.409431 4.7004 BFGS: 365 16:09:19 -1162.801723 4.7313 BFGS: 366 16:09:19 -1163.168422 4.7496 BFGS: 367 16:09:19 -1163.504253 4.7726 BFGS: 368 16:09:19 -1163.817391 4.7869 BFGS: 369 16:09:20 -1164.102710 4.8101 BFGS: 370 16:09:20 -1164.369659 4.8248 BFGS: 371 16:09:20 -1164.614520 4.8454 BFGS: 372 16:09:20 -1164.848544 4.8499 BFGS: 373 16:09:20 -1165.068160 4.8617 BFGS: 374 16:09:20 -1165.284653 5.3338 BFGS: 375 16:09:20 -1165.497963 5.9250 BFGS: 376 16:09:21 -1165.716271 6.4535 BFGS: 377 16:09:21 -1165.941240 7.0289 BFGS: 378 16:09:21 -1166.177507 7.5580 BFGS: 379 16:09:21 -1166.425273 8.1126 BFGS: 380 16:09:21 -1166.685603 8.6495 BFGS: 381 16:09:21 -1166.958530 9.1924 BFGS: 382 16:09:21 -1167.242769 9.7370 BFGS: 383 16:09:22 -1167.536535 10.2877 BFGS: 384 16:09:22 -1167.839558 10.8432 BFGS: 385 16:09:22 -1168.146498 11.4100 BFGS: 386 16:09:22 -1168.457207 11.9908 BFGS: 387 16:09:22 -1168.775531 12.5843 BFGS: 388 16:09:22 -1169.108613 13.1822 BFGS: 389 16:09:22 -1169.461063 13.7786 BFGS: 390 16:09:23 -1169.839936 14.3729 BFGS: 391 16:09:23 -1170.250646 14.9510 BFGS: 392 16:09:23 -1170.699505 15.5201 BFGS: 393 16:09:23 -1171.193917 16.0644 BFGS: 394 16:09:23 -1171.739585 16.5893 BFGS: 395 16:09:23 -1172.342090 17.0749 BFGS: 396 16:09:23 -1173.002376 17.5389 BFGS: 397 16:09:23 -1173.723118 17.9680 BFGS: 398 16:09:23 -1174.503781 18.3746 BFGS: 399 16:09:24 -1175.347345 18.7344 BFGS: 400 16:09:24 -1176.249047 19.0800 BFGS: 401 16:09:24 -1177.211373 19.3806 BFGS: 402 16:09:24 -1178.228957 19.6683 BFGS: 403 16:09:24 -1179.303547 19.9135 BFGS: 404 16:09:24 -1180.428969 20.1477 BFGS: 405 16:09:24 -1181.606778 20.3421 BFGS: 406 16:09:25 -1182.830644 20.5297 BFGS: 407 16:09:25 -1184.102101 20.6814 BFGS: 408 16:09:25 -1185.415216 20.8190 BFGS: 409 16:09:25 -1186.769134 20.9300 BFGS: 410 16:09:25 -1188.159179 21.0286 BFGS: 411 16:09:25 -1189.584747 21.1070 BFGS: 412 16:09:25 -1191.041663 21.1692 BFGS: 413 16:09:26 -1192.528445 21.2178 BFGS: 414 16:09:26 -1194.043592 21.2494 BFGS: 415 16:09:26 -1195.582363 21.2709 BFGS: 416 16:09:26 -1197.145417 21.2761 BFGS: 417 16:09:26 -1198.728175 21.2742 BFGS: 418 16:09:26 -1200.330248 21.2605 BFGS: 419 16:09:27 -1201.949945 21.2360 BFGS: 420 16:09:27 -1203.584160 21.2075 BFGS: 421 16:09:27 -1205.232836 21.1650 BFGS: 422 16:09:27 -1206.893093 21.1216 BFGS: 423 16:09:27 -1208.564566 21.0663 BFGS: 424 16:09:27 -1210.243863 21.0091 BFGS: 425 16:09:27 -1211.931101 20.9445 BFGS: 426 16:09:27 -1213.622180 20.8787 BFGS: 427 16:09:28 -1215.319096 20.8043 BFGS: 428 16:09:28 -1217.018445 20.7295 BFGS: 429 16:09:28 -1218.718617 20.6512 BFGS: 430 16:09:28 -1220.416337 20.5735 BFGS: 431 16:09:28 -1222.113564 20.4903 BFGS: 432 16:09:28 -1223.804882 20.4152 BFGS: 433 16:09:28 -1225.494735 20.3246 BFGS: 434 16:09:28 -1227.174420 20.2489 BFGS: 435 16:09:29 -1228.854012 20.1507 BFGS: 436 16:09:29 -1230.522888 20.0622 BFGS: 437 16:09:29 -1232.187182 19.9605 BFGS: 438 16:09:29 -1233.840357 19.8592 BFGS: 439 16:09:29 -1235.485163 19.7457 BFGS: 440 16:09:29 -1237.117506 19.6286 BFGS: 441 16:09:29 -1238.738956 19.5004 BFGS: 442 16:09:30 -1240.343362 19.3689 BFGS: 443 16:09:30 -1241.934273 19.2157 BFGS: 444 16:09:30 -1243.506299 19.0584 BFGS: 445 16:09:30 -1245.061947 18.8776 BFGS: 446 16:09:30 -1246.594966 18.6819 BFGS: 447 16:09:30 -1248.105155 18.4670 BFGS: 448 16:09:30 -1249.587878 18.2379 BFGS: 449 16:09:31 -1251.042054 17.9793 BFGS: 450 16:09:31 -1252.466631 17.6912 BFGS: 451 16:09:31 -1253.854718 17.3794 BFGS: 452 16:09:31 -1255.208276 17.0312 BFGS: 453 16:09:31 -1256.514824 16.6591 BFGS: 454 16:09:31 -1257.784468 16.2216 BFGS: 455 16:09:31 -1259.002227 15.7589 BFGS: 456 16:09:32 -1260.174429 15.2195 BFGS: 457 16:09:32 -1261.288270 14.6441 BFGS: 458 16:09:32 -1262.351377 13.9700 BFGS: 459 16:09:32 -1263.352623 13.2377 BFGS: 460 16:09:32 -1264.299981 12.3815 BFGS: 461 16:09:32 -1265.187441 11.4268 BFGS: 462 16:09:32 -1266.035577 10.2634 BFGS: 463 16:09:32 -1266.815403 9.9632 BFGS: 464 16:09:33 -1267.514827 11.0855 BFGS: 465 16:09:33 -1268.196873 11.9173 BFGS: 466 16:09:33 -1268.904938 12.2023 BFGS: 467 16:09:33 -1269.676508 11.9998 BFGS: 468 16:09:33 -1270.502357 11.0056 BFGS: 469 16:09:33 -1271.365682 9.3381 BFGS: 470 16:09:34 -1272.161824 6.4439 BFGS: 471 16:09:34 -1272.622005 3.4282 BFGS: 472 16:09:34 -1272.776673 2.5395 BFGS: 473 16:09:34 -1272.833339 2.0248 BFGS: 474 16:09:34 -1272.885413 1.3762 BFGS: 475 16:09:34 -1272.926898 1.1050 BFGS: 476 16:09:35 -1272.999560 1.2397 BFGS: 477 16:09:35 -1273.189059 1.4195 BFGS: 478 16:09:35 -1273.415027 2.0161 BFGS: 479 16:09:35 -1273.626297 2.5177 BFGS: 480 16:09:35 -1273.809932 2.5828 BFGS: 481 16:09:36 -1273.954393 1.7581 BFGS: 482 16:09:36 -1274.047222 0.9974 BFGS: 483 16:09:36 -1274.092016 1.0462 BFGS: 484 16:09:36 -1274.149954 1.0109 BFGS: 485 16:09:36 -1274.212121 0.8586 BFGS: 486 16:09:36 -1274.262657 0.6253 BFGS: 487 16:09:37 -1274.291634 0.6159 BFGS: 488 16:09:37 -1274.309571 0.7324 BFGS: 489 16:09:37 -1274.320064 0.6588 BFGS: 490 16:09:37 -1274.324727 0.4965 BFGS: 491 16:09:37 -1274.328126 0.3381 BFGS: 492 16:09:37 -1274.333169 0.3040 BFGS: 493 16:09:37 -1274.339558 0.1945 BFGS: 494 16:09:37 -1274.344044 0.1293 BFGS: 495 16:09:38 -1274.345260 0.0532 BFGS: 496 16:09:38 -1274.345363 0.0072 BFGS: 497 16:09:38 -1274.345366 0.0008 BFGS: 498 16:09:38 -1274.345366 0.0002 BFGS: 499 16:09:38 -1274.345366 0.0000 BFGS: 500 16:09:38 -1274.345366 0.0000 BFGS: 501 16:09:38 -1274.345366 0.0000 BFGS: 502 16:09:38 -1274.345366 0.0000 Minimization converged after 502 steps. Maximum force component: 1.7957335790834582e-09 eV/Angstrom Maximum stress component: 2.494860032990016e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.80276203 0.75125122 0.37059197] [0.24874878 0.05151081 0.37059197] [0.94848919 0.19723797 0.37059197] [0.4694287 0.08458455 0.7039253 ] [0.91541545 0.38484414 0.7039253 ] [0.61515586 0.5305713 0.7039253 ] [0.13609536 0.41791788 0.03725863] [0.58208212 0.71817748 0.03725863] [0.28182252 0.86390464 0.03725863] [0.19723797 0.24874878 0.62940803] [0.75125122 0.94848919 0.62940803] [0.05151081 0.80276203 0.62940803] [0.86390464 0.58208212 0.96274137] [0.41791788 0.28182252 0.96274137] [0.71817748 0.13609536 0.96274137] [0.5305713 0.91541545 0.2960747 ] [0.08458455 0.61515586 0.2960747 ] [0.38484414 0.4694287 0.2960747 ] [1. 1. 0.27161945] [0.66666667 0.33333333 0.60495279] [0.33333333 0.66666667 0.93828612] [1. 1. 0.72838055] [0.66666667 0.33333333 0.06171388] [0.33333333 0.66666667 0.39504721] [0.83373083 0.53932847 0.45650395] [0.46067153 0.29440236 0.45650395] [0.70559764 0.16626917 0.45650395] [0.5003975 0.87266181 0.78983728] [0.12733819 0.62773569 0.78983728] [0.37226431 0.4996025 0.78983728] [0.16706417 0.20599514 0.12317061] [0.79400486 0.96106902 0.12317061] [0.03893098 0.83293583 0.12317061] [0.16626917 0.46067153 0.54349605] [0.53932847 0.70559764 0.54349605] [0.29440236 0.83373083 0.54349605] [0.83293583 0.79400486 0.87682939] [0.20599514 0.03893098 0.87682939] [0.96106902 0.16706417 0.87682939] [0.4996025 0.12733819 0.21016272] [0.87266181 0.37226431 0.21016272] [0.62773569 0.5003975 0.21016272]] cellpar = Cell([[11.325607285785077, 1.6043923697410443e-12, -4.034396736649267e-17], [-5.662803642893935, 9.808263622775208, -2.120761517570459e-16], [-1.1685780656401273e-16, 2.337320224374127e-16, 5.199177957394891]]) forces = [[ 1.79573358e-09 -3.26773360e-10 -7.78156645e-10] [-6.14872759e-10 1.71853758e-09 -7.78156645e-10] [-1.18086082e-09 -1.39176422e-09 -7.78156645e-10] [ 1.79573358e-09 -3.26773360e-10 -7.78156645e-10] [-6.14872759e-10 1.71853758e-09 -7.78156645e-10] [-1.18086082e-09 -1.39176422e-09 -7.78156645e-10] [ 1.79573358e-09 -3.26773360e-10 -7.78156645e-10] [-6.14872759e-10 1.71853758e-09 -7.78156645e-10] [-1.18086082e-09 -1.39176422e-09 -7.78156645e-10] [-1.79573358e-09 3.26773360e-10 7.78156645e-10] [ 6.14872759e-10 -1.71853758e-09 7.78156645e-10] [ 1.18086082e-09 1.39176422e-09 7.78156645e-10] [-1.79573358e-09 3.26773360e-10 7.78156645e-10] [ 6.14872759e-10 -1.71853758e-09 7.78156645e-10] [ 1.18086082e-09 1.39176422e-09 7.78156645e-10] [-1.79573358e-09 3.26773360e-10 7.78156645e-10] [ 6.14872759e-10 -1.71853758e-09 7.78156645e-10] [ 1.18086082e-09 1.39176422e-09 7.78156645e-10] [ 1.43015749e-26 -2.86433140e-26 -6.38065055e-10] [ 1.43492247e-26 -2.86708246e-26 -6.38065055e-10] [ 1.43095166e-26 -2.86295587e-26 -6.38065055e-10] [-1.42459836e-26 2.86295587e-26 6.38065055e-10] [-1.42459836e-26 2.86295587e-26 6.38065055e-10] [-1.43095166e-26 2.86295587e-26 6.38065055e-10] [ 1.33184266e-09 -5.51910866e-11 7.06204653e-10] [-6.18124447e-10 1.18100512e-09 7.06204653e-10] [-7.13718213e-10 -1.12581403e-09 7.06204653e-10] [ 1.33184266e-09 -5.51910866e-11 7.06204653e-10] [-6.18124447e-10 1.18100512e-09 7.06204653e-10] [-7.13718213e-10 -1.12581403e-09 7.06204653e-10] [ 1.33184266e-09 -5.51910866e-11 7.06204653e-10] [-6.18124447e-10 1.18100512e-09 7.06204653e-10] [-7.13718213e-10 -1.12581403e-09 7.06204653e-10] [-1.33184266e-09 5.51910866e-11 -7.06204653e-10] [ 6.18124447e-10 -1.18100512e-09 -7.06204653e-10] [ 7.13718213e-10 1.12581403e-09 -7.06204653e-10] [-1.33184266e-09 5.51910866e-11 -7.06204653e-10] [ 6.18124447e-10 -1.18100512e-09 -7.06204653e-10] [ 7.13718213e-10 1.12581403e-09 -7.06204653e-10] [-1.33184266e-09 5.51910866e-11 -7.06204653e-10] [ 6.18124447e-10 -1.18100512e-09 -7.06204653e-10] [ 7.13718213e-10 1.12581403e-09 -7.06204653e-10]] stress = [2.87171927e-11 2.87171927e-11 2.49486003e-10 2.36375443e-27 7.53783430e-28 1.62663078e-26] energy per atom = -30.34155633101592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0